1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide

C8H9BrN2O4S — CID 165442756

IUPAC1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9BrN2O4S/c1-10-16(14,15)5-6-2-3-7(9)4-8(6)11(12)13/h2-4,10H,5H2,1H3
InChIKeyDZPMMOAXMVIEEO-UHFFFAOYSA-N
MW309.14 g/mol
LogP1.41
Rot. Bonds4

About 1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide

1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide (PubChem CID 165442756) has the molecular formula C8H9BrN2O4S and a molecular weight of 309.14 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
PubChem CID165442756
Molecular FormulaC8H9BrN2O4S
Molecular Weight309.14 g/mol
Exact Mass307.95
IUPAC Name1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9BrN2O4S/c1-10-16(14,15)5-6-2-3-7(9)4-8(6)11(12)13/h2-4,10H,5H2,1H3
InChIKeyDZPMMOAXMVIEEO-UHFFFAOYSA-N
XLogP1.41
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585093
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine
CID 114381986
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline
CID 114381283

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide (CID 165442756) is 1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide?
The InChIKey is DZPMMOAXMVIEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O4S/c1-10-16(14,15)5-6-2-3-7(9)4-8(6)11(12)13/h2-4,10H,5H2,1H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide?
1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide has a molecular weight of 309.14 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 165442756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).